3AUR

Crystal structure of the human vitamin D receptor ligand binding domain complexed with Yne-diene type analog of active 14-epi-2beta-methyl-19-norvitamin D3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Detector technology	CCD
Collection date	2009-07-23
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	44.279, 51.440, 131.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.770 - 2.210
R-factor	0.19393
Rwork	0.191
R-free	0.25427
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1db1
RMSD bond length	0.022
RMSD bond angle	1.977
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.200	2.200
Number of reflections	15694
<I/σ(I)>		9.47
Completeness [%]	97.0	100
Redundancy	3.05	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M MES, 1.2-1.6M ammonium sulfate , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K